1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

C26H35BClN3O4 — CID 170983399

About 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170983399) has the molecular formula C26H35BClN3O4 and a molecular weight of 499.85 g/mol. Its IUPAC name is 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
• PubChem CID: 170983399
• Molecular Formula: C26H35BClN3O4
• Molecular Weight: 499.85 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
• SMILES: COc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C26H35BClN3O4/c1-17(32)31-14-12-19(13-15-31)29-16-18-10-11-22(30-24(18)33-6)20-8-7-9-21(23(20)28)27-34-25(2,3)26(4,5)35-27/h7-11,19,29H,12-16H2,1-6H3
• InChIKey: CPVOJHXPWHEYPH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.85
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 170983399) is 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

The InChIKey is CPVOJHXPWHEYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BClN3O4/c1-17(32)31-14-12-19(13-15-31)29-16-18-10-11-22(30-24(18)33-6)20-8-7-9-21(23(20)28)27-34-25(2,3)26(4,5)35-27/h7-11,19,29H,12-16H2,1-6H3.

What are the key properties of 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone?

1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 499.85 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170983399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).